Abstract

The term operando was coined at the beginning of this Century to gather the growing efforts devoted to establishing structure-activity relationships by simultaneously characterizing a catalyst performance and the relevant chemistry during genuine catalytic operation (3 papers in 2002) . This approach is now widespread (more than 1,000 papers in 2023, Scopus); and at the junction where spectroscopy, materials science, catalysis and engineering meet. Engineering catalysis implies larger physical domains, and thus all sort of gradients.

The operando methodology requires a cell fit for in situ spectroscopy and performs like a catalytic reactor. It provides a tool to understand the actual state of the catalyst, its transformations during reaction and how these correlate with changes in catalytic performance. The presentation will address the study of supported oxide catalysts; the role of additives, support, hydration and reaction conditions on the states of supported catalysts. I will illustrate how operando methodology engages with complementary methodologies, such as computational chemistry, engineering and other spectroscopies. The transversal nature of the operando approach places it at the junction between fundamental catalytic chemistry and applied chemical engineering.

There is an additional value of Raman spectroscopy, since it provides also a tool for real time monitoring of reactions occurring in the liquid phase, that may in turn serve to control the reaction and to understand its reaction mechanism. For this, we are developing hardware and software tools to harmonize Raman spectra and the corresponding standards ., making spectra quantitatively interoperable and hence machine readable. This is critical for material and process monitoring and validation.

Banares, M.A., Guerrero-Perez, M.O., Fierro, J.L.G., Cortez, G.G., 2002. Raman spectroscopy during catalytic operations with on-line activity measurement (operando spectroscopy): a method for understanding the active centres of cations supported on porous materials. J Mater Chem 12, 3337–3342. https://doi.org/10.1039/b204494c

Bañares, M.A., Wachs, I.E.E., 2002. Molecular structures of supported metal oxide catalysts under different environments. Journal of Raman Spectroscopy 33, 359–380. https://doi.org/10.1002/jrs.866

Guerrero-Pérez, M.O., Bañares, M.A., 2002. Operando Raman study of alumina-supported Sb-V-O catalyst during propane ammoxidation to acrylonitrile with on-line activity measurement. Chemical Communications 1292–1293. https://doi.org/10.1039/b202556f

Raquel Portela, Miguel A. Bañares, José Francisco Fernandez, María Fernández, Alberto Moure, Nicolas Coca, Enrique Lozano, James Thomson, Muhammad Faizan, et al., 2024. CWA 18133:2024 ECEN-CENELEC Raman Instrument Calibration and verification protocols, CWA 18133:2024 E.

Biography

Professor Miguel A. Bañares is a recognized academic and leader in the field of catalysis and nanomaterial, and in the field of in situ/operando spectroscopy and harmonization of Raman spectroscopy to interoperable FAIR data. He is Editor-in-Chief of Catalysis Today (Elsevier) and co-editor of the Springer Handbook on Advanced Catalyst Characterization.

The Bañares’ group focuses its research on understanding structure-performance relationships in catalysis combining spectroscopy during catalytic reactions with simultaneous activity measurement (operando methodology, a term that he coined in 2000) for real-time monitoring of catalytic processes, catalyst evolution, and synthesis.

With over 30 years of experience in catalysis, material, nanotoxicity and Raman spectroscopy research, Professor Bañares has made significant contributions to the advancement of catalysis by real-time in situ and operando methodologies, particularly with Raman spectroscopy. He has actively worked on harmonization of Raman spectroscopy making them interoperable and generating new European standards. He has also applied catalytic insight to understanding reactivity-triggered nanotoxicity.

Throughout his career, Professor Bañares has held several prominent positions, including Deputy Vice-president for Science and Technology at the Spanish National Research Council (with over 125 institutes), and vice-director of the Institute for Catalysis. He has coordinated 2 European h2020 large consortia, NanoInformaTIX on toxicity of nanomaterials and CHARISMA on Harmonization of Raman spectra, as well as two European COST actions on, COST-D36 on functional materials and COST-TD1204-MODENA on toxicity of nanomaterials.

Professor Bañares’ academic output is remarkable, with an h-index of 59 and over 250 publications. His contributions have been recognized through the honorary doctorate degree (DOCTOR HONORIS CAUSA) by the Université de Caen, Normandy, France in 2016 for his seminal operando spectroscopy work. His research on Raman spectroscopy has also resulted in hardware, software and standards for harmonization of Raman spectra, enabling FAIR Raman data. His research in catalysis has resulted in tools to assess reactivity-triggered nanotoxicy of engineered nanomaterials based on reactive and structural characterization. This knowledge is instrumental for his current research on catalytic filters for inactivation of airborne pathogens. He has been invited visiting professor/fellow at Université Caen in France, IAS-HKUST in Hong Kong or DTU in Denmark.